Investigation of complex formation between hydroxyapatite and fragments of collagen by NMR spectroscopy and quantum-chemical modeling

[Display omitted] •Hydroxyapatite and collagen samples were studied by NMR spectroscopy.•DFT quantum-chemical calculations of model compounds were carried out.•Hydroxyapatite forms the intermolecular complex with collagen fragments.•Calcium forms weak intermolecular bonds with the oxygen atoms of pr...

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Bibliographic Details
Published in:Journal of molecular structure 2013-10, Vol.1049, p.13-21
Main Authors: Aminova, R.M., Galiullina, L.F., Silkin, N.I., Ulmetov, A.R., Klochkov, V.V., Aganov, A.V.
Format: Article
Language:English
Subjects:
Collagen
Density functional theory
Hydroxyapatite
NMR
Quantum-chemical calculations
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Summary:[Display omitted] •Hydroxyapatite and collagen samples were studied by NMR spectroscopy.•DFT quantum-chemical calculations of model compounds were carried out.•Hydroxyapatite forms the intermolecular complex with collagen fragments.•Calcium forms weak intermolecular bonds with the oxygen atoms of proline in collagen. The mechanisms of interaction of collagen and hydroxyapatite are of scientific and practical interest, but they are still not established clearly. Based on the results of experimental NMR investigations of the collagen and hydroxyapatite water suspensions it was shown that hydroxyapatite can form the intermolecular complexes with collagen fragments by the interaction of calcium ions with proline group. The results of DFT quantum-chemical calculations of electron and spatial structure of model compounds allowed us to confirm the hypothesis that calcium ion forms weak intermolecular bonds with the oxygen atoms of proline.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2013.06.008